[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate

C59H112N2O9 — CID 172948395

IUPAC[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COC(=O)CCN1CCN(CCO)CC1)(COC(=O)CC(C)CCCC(C)CCCC(C)C)COC(=O)CC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C59H112N2O9/c1-46(2)19-13-22-49(7)25-16-28-52(10)39-56(64)68-43-59(42-67-55(63)31-32-60-33-35-61(36-34-60)37-38-62,44-69-57(65)40-53(11)29-17-26-50(8)23-14-20-47(3)4)45-70-58(66)41-54(12)30-18-27-51(9)24-15-21-48(5)6/h46-54,62H,13-45H2,1-12H3
InChIKeyYUNMNWCGINEQQJ-UHFFFAOYSA-N
MW993.55 g/mol
LogP13.12
Rot. Bonds43

About [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate

[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate (PubChem CID 172948395) has the molecular formula C59H112N2O9 and a molecular weight of 993.55 g/mol. Its IUPAC name is [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate.

Molecular Properties

Compound Name[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate
PubChem CID172948395
Molecular FormulaC59H112N2O9
Molecular Weight993.55 g/mol
Exact Mass992.84
IUPAC Name[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COC(=O)CCN1CCN(CCO)CC1)(COC(=O)CC(C)CCCC(C)CCCC(C)C)COC(=O)CC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C59H112N2O9/c1-46(2)19-13-22-49(7)25-16-28-52(10)39-56(64)68-43-59(42-67-55(63)31-32-60-33-35-61(36-34-60)37-38-62,44-69-57(65)40-53(11)29-17-26-50(8)23-14-20-47(3)4)45-70-58(66)41-54(12)30-18-27-51(9)24-15-21-48(5)6/h46-54,62H,13-45H2,1-12H3
InChIKeyYUNMNWCGINEQQJ-UHFFFAOYSA-N
XLogP13.12
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.55
LogP ≤ 513.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
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[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate
CID 86620073
[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
CID 10377179
2-hydroxypropyl 3,7,11,15-tetramethylhexadecanoate
CID 166695343
[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
CID 102466071
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate?
The IUPAC name of [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate (CID 172948395) is [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate.
What is the SMILES notation for [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate?
The canonical SMILES for [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate is CC(C)CCCC(C)CCCC(C)CC(=O)OCC(COC(=O)CCN1CCN(CCO)CC1)(COC(=O)CC(C)CCCC(C)CCCC(C)C)COC(=O)CC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate?
The InChIKey is YUNMNWCGINEQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H112N2O9/c1-46(2)19-13-22-49(7)25-16-28-52(10)39-56(64)68-43-59(42-67-55(63)31-32-60-33-35-61(36-34-60)37-38-62,44-69-57(65)40-53(11)29-17-26-50(8)23-14-20-47(3)4)45-70-58(66)41-54(12)30-18-27-51(9)24-15-21-48(5)6/h46-54,62H,13-45H2,1-12H3.
What are the key properties of [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate?
[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate has a molecular weight of 993.55 g/mol, XLogP of 13.12, 43 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate is sourced from PubChem (CID 172948395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).